1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase编号: 837472
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(nc(c1)CCC(=O)N1CCC(c3cc(ncn3)O)CC1)cccc2
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H21N5O2/c25-18-11-16(20-13-21-18)14-6-9-23(10-7-14)19(26)5-4-15-12-24-8-2-1-3-17(24)22-15/h1-3,8,11-14H,4-7,9-10H2,(H,20,21,25)
• InChIKey: KWGJQRAAFMNTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: 6-[1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)piperidin-4-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.7253275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38526097
• LogD (pH = 7.4): 1.0972227
• Log P: 1.1246461
• 摩尔折射率: 98.3832 cm^3
• 极化性: 36.92037 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.32
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 4